ChemSpider 2D Image | 2,6-Dimethoxy-N-{5-[4-(pentafluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl}benzamide | C19H14F5N3O4S

2,6-Dimethoxy-N-{5-[4-(pentafluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl}benzamide

  • Molecular FormulaC19H14F5N3O4S
  • Average mass475.389 Da
  • Monoisotopic mass475.062531 Da
  • ChemSpider ID114817

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,6-Dimethoxy-N-{5-[4-(pentafluorethoxy)phenyl]-1,3,4-thiadiazol-2-yl}benzamid [German] [ACD/IUPAC Name]
2,6-Dimethoxy-N-{5-[4-(pentafluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl}benzamide [ACD/IUPAC Name]
2,6-Diméthoxy-N-{5-[4-(pentafluoroéthoxy)phényl]-1,3,4-thiadiazol-2-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-dimethoxy-N-[5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2,6-Dimethoxy-N-(5-(4-(pentafluoroethoxy)phenyl)-1,3,4-thiadiazol-2-yl)benzamide
70057-62-4 [RN]
Benzamide, 2,6-dimethoxy-N-(5-(4-(pentafluoroethoxy)phenyl)-1,3,4-thiadiazol-2-yl)-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-29392 [DBID]
L 1215 [DBID]
L-1215 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2030.43
ACD/KOC (pH 5.5): 8110.89
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1910.80
ACD/KOC (pH 7.4): 7633.02
Polar Surface Area: 111 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 325.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08377
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01296 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4228
   Biowin2 (Non-Linear Model)     :   0.1547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1950  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3591
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  1.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.504E+004
      Log Koc:  4.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.987 (BCF = 970.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.479E+012  hours   (2.283E+011 days)
    Half-Life from Model Lake : 5.977E+013  hours   (2.49E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.9e-006        1.27         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.01e+003 hr

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